3-methoxy-4-pent-1-en-2-yl-2-pentylcyclobut-2-en-1-one

C15H24O2 — CID 134894927

IUPAC3-methoxy-4-pent-1-en-2-yl-2-pentylcyclobut-2-en-1-one
SMILESC=C(CCC)C1C(=O)C(CCCCC)=C1OC
InChIInChI=1S/C15H24O2/c1-5-7-8-10-12-14(16)13(15(12)17-4)11(3)9-6-2/h13H,3,5-10H2,1-2,4H3
InChIKeySNIBXPQSHRLHOJ-UHFFFAOYSA-N
MW236.35 g/mol
LogP4.02
Rot. Bonds8

About 3-methoxy-4-pent-1-en-2-yl-2-pentylcyclobut-2-en-1-one

3-methoxy-4-pent-1-en-2-yl-2-pentylcyclobut-2-en-1-one (PubChem CID 134894927) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 3-methoxy-4-pent-1-en-2-yl-2-pentylcyclobut-2-en-1-one.

Molecular Properties

Compound Name3-methoxy-4-pent-1-en-2-yl-2-pentylcyclobut-2-en-1-one
PubChem CID134894927
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name3-methoxy-4-pent-1-en-2-yl-2-pentylcyclobut-2-en-1-one
SMILESC=C(CCC)C1C(=O)C(CCCCC)=C1OC
InChIInChI=1S/C15H24O2/c1-5-7-8-10-12-14(16)13(15(12)17-4)11(3)9-6-2/h13H,3,5-10H2,1-2,4H3
InChIKeySNIBXPQSHRLHOJ-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Methoxy-5-pentyl-2-cyclohexen-1-one
CID 3017092
4-(1-Ethoxyethenyl)-3-methoxy-4-methyl-2-pentylcyclobut-2-en-1-one
CID 134877872
cis-3-Methoxy-2,4-dipropylcyclopent-2-en-1-one
CID 155294651
2,4-Dibutyl-3-ethoxycyclobut-2-en-1-one
CID 297702
2-Butyl-4-chloro-3-methoxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 14415877
3-(3-Methoxy-3-methylbutyl)-5-methylcyclohex-5-en-1-one
CID 10899886
3-Ethoxy-2-hexyl-4,4-dimethylcyclobut-2-EN-1-one
CID 21919563
3-(1-Methoxypropan-2-yl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 140058018
3-(6,6-Dimethylheptan-2-yl)-4-methoxycyclobut-3-ene-1,2-dione
CID 168079669
3-Methoxy-2-octan-2-ylcyclopent-2-en-1-one
CID 170699645
3-Methoxy-2-(6-methylhept-5-en-2-yl)cyclopent-2-en-1-one
CID 170699649
3-Methoxy-2-(6-methylheptan-2-yl)cyclopent-2-en-1-one
CID 170699652

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-pent-1-en-2-yl-2-pentylcyclobut-2-en-1-one?
The IUPAC name of 3-methoxy-4-pent-1-en-2-yl-2-pentylcyclobut-2-en-1-one (CID 134894927) is 3-methoxy-4-pent-1-en-2-yl-2-pentylcyclobut-2-en-1-one.
What is the SMILES notation for 3-methoxy-4-pent-1-en-2-yl-2-pentylcyclobut-2-en-1-one?
The canonical SMILES for 3-methoxy-4-pent-1-en-2-yl-2-pentylcyclobut-2-en-1-one is C=C(CCC)C1C(=O)C(CCCCC)=C1OC.
What is the InChIKey of 3-methoxy-4-pent-1-en-2-yl-2-pentylcyclobut-2-en-1-one?
The InChIKey is SNIBXPQSHRLHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-5-7-8-10-12-14(16)13(15(12)17-4)11(3)9-6-2/h13H,3,5-10H2,1-2,4H3.
What are the key properties of 3-methoxy-4-pent-1-en-2-yl-2-pentylcyclobut-2-en-1-one?
3-methoxy-4-pent-1-en-2-yl-2-pentylcyclobut-2-en-1-one has a molecular weight of 236.35 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-pent-1-en-2-yl-2-pentylcyclobut-2-en-1-one is sourced from PubChem (CID 134894927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).